5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide

C30H34ClFN8O4 — CID 85338310

About 5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide

5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide (PubChem CID 85338310) has the molecular formula C30H34ClFN8O4 and a molecular weight of 625.11 g/mol. Its IUPAC name is 5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
• PubChem CID: 85338310
• Molecular Formula: C30H34ClFN8O4
• Molecular Weight: 625.11 g/mol
• Exact Mass: 624.24
• IUPAC Name: 5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
• SMILES: Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1C=C1C(=O)N(CN2CCOCC2)c2ncnc(Nc3ccc(F)c(Cl)c3)c21
• InChI: InChI=1S/C30H34ClFN8O4/c1-19-14-25(29(41)33-4-5-38-6-10-43-11-7-38)37-24(19)16-21-26-27(36-20-2-3-23(32)22(31)15-20)34-17-35-28(26)40(30(21)42)18-39-8-12-44-13-9-39/h2-3,14-17,37H,4-13,18H2,1H3,(H,33,41)(H,34,35,36)
• InChIKey: KBKYCMZYZSRSDA-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 127.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.11
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide?

The IUPAC name of 5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide (CID 85338310) is 5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide?

The canonical SMILES for 5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide is Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1C=C1C(=O)N(CN2CCOCC2)c2ncnc(Nc3ccc(F)c(Cl)c3)c21.

What is the InChIKey of 5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide?

The InChIKey is KBKYCMZYZSRSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN8O4/c1-19-14-25(29(41)33-4-5-38-6-10-43-11-7-38)37-24(19)16-21-26-27(36-20-2-3-23(32)22(31)15-20)34-17-35-28(26)40(30(21)42)18-39-8-12-44-13-9-39/h2-3,14-17,37H,4-13,18H2,1H3,(H,33,41)(H,34,35,36).

What are the key properties of 5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide?

5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 625.11 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 85338310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).